Information card for entry 1549691

Structure parameters

• Common name: 1,14-bis(1-naphthylanilino)-5,10-diphenyltripyrrin
• Chemical name: 1,14-bis(1-naphthylanilino)-5,10-diphenyltripyrrin
• Formula: C52 H45 N5 O2
• Calculated formula: C52 H45 N5 O2
• SMILES: c1(ccc(=C(c2ccc(C(=c3ccc(n3)Nc3cccc4ccccc34)c3ccccc3)[nH]2)c2ccccc2)n1)Nc1cccc2ccccc12.CC(=O)C.CC(=O)C
• Title of publication: Conjugated double helices via self-dimerization of α,α’-Dianilinotripyrrins
• Authors of publication: Umetani, Masataka; Tanaka, Takayuki; Osuka, Atsuhiro
• Journal of publication: Chemical Science
• Year of publication: 2018
• a: 11.495 ± 0.004 Å
• b: 11.813 ± 0.004 Å
• c: 16.576 ± 0.007 Å
• α: 90.499 ± 0.009°
• β: 110.07 ± 0.012°
• γ: 105.303 ± 0.009°
• Cell volume: 2026.9 ± 1.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No